MMsINC Database Search


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MMsINC code: MMs00093650

Type: Tautomer
Formula: C₁₆H₁₃F₃N₂

SMILES:

FC(F)(F)c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C16H13F3N2/c1-11-20-14-9-13(16(17,18)19)7-8-15(14)21(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5298 kcal/mol

Physical Properties
Molecular Weight: 290.288 g/mol	logS: -4.51533	SlogP: 4.98972	Reactive groups: 0

Topological Properties
Globularity: 0.105548	Sterimol/B1: 2.4916	Sterimol/B2: 3.23683	Sterimol/B3: 3.8776
Sterimol/B4: 8.19248	Sterimol/L: 13.7761

Surface and Volume Properties
Accessible surface: 486.174	Positive charged surface: 219.315	Negative charged surface: 266.859	Volume: 259.875
Hydrophobic surface: 347.889	Hydrophilic surface: 138.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00093649
ASINEX-ZINC00216748